bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium

C92H89F11O16S12+4 — CID 163487606

IUPACbis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium
SMILESCCS(=O)(=O)c1cccc([S+](c2cc(C)cc(C(F)(F)F)c2)c2cccc(S(=O)(=O)CC)c2)c1.CS(=O)(=O)c1cccc([S+](c2cc(F)cc(F)c2)c2cccc(S(C)(=O)=O)c2)c1.Cc1cc([S+](c2cccc(S(=O)(=O)C(C)C)c2)c2cccc(S(=O)(=O)C(C)C)c2)cc(C(F)(F)F)c1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3O4S3.C24H24F3O4S3.C22H20F3O4S3.C20H17F2O4S3/c1-17(2)35(30,31)24-10-6-8-21(15-24)34(23-13-19(5)12-20(14-23)26(27,28)29)22-9-7-11-25(16-22)36(32,33)18(3)4;1-4-33(28,29)22-10-6-8-19(15-22)32(20-9-7-11-23(16-20)34(30,31)5-2)21-13-17(3)12-18(14-21)24(25,26)27;1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;1-28(23,24)19-7-3-5-16(12-19)27(18-10-14(21)9-15(22)11-18)17-6-4-8-20(13-17)29(2,25)26/h6-18H,1-5H3;6-16H,4-5H2,1-3H3;4-14H,1-3H3;3-13H,1-2H3/q4*+1
InChIKeyCJWPXZCGQLPSNL-UHFFFAOYSA-N
MW2044.49 g/mol
LogP20.95
Rot. Bonds24

About bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium

bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium (PubChem CID 163487606) has the molecular formula C92H89F11O16S12+4 and a molecular weight of 2044.49 g/mol. Its IUPAC name is bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium.

Molecular Properties

Compound Namebis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium
PubChem CID163487606
Molecular FormulaC92H89F11O16S12+4
Molecular Weight2044.49 g/mol
Exact Mass2042.26
IUPAC Namebis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium
SMILESCCS(=O)(=O)c1cccc([S+](c2cc(C)cc(C(F)(F)F)c2)c2cccc(S(=O)(=O)CC)c2)c1.CS(=O)(=O)c1cccc([S+](c2cc(F)cc(F)c2)c2cccc(S(C)(=O)=O)c2)c1.Cc1cc([S+](c2cccc(S(=O)(=O)C(C)C)c2)c2cccc(S(=O)(=O)C(C)C)c2)cc(C(F)(F)F)c1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3O4S3.C24H24F3O4S3.C22H20F3O4S3.C20H17F2O4S3/c1-17(2)35(30,31)24-10-6-8-21(15-24)34(23-13-19(5)12-20(14-23)26(27,28)29)22-9-7-11-25(16-22)36(32,33)18(3)4;1-4-33(28,29)22-10-6-8-19(15-22)32(20-9-7-11-23(16-20)34(30,31)5-2)21-13-17(3)12-18(14-21)24(25,26)27;1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;1-28(23,24)19-7-3-5-16(12-19)27(18-10-14(21)9-15(22)11-18)17-6-4-8-20(13-17)29(2,25)26/h6-18H,1-5H3;6-16H,4-5H2,1-3H3;4-14H,1-3H3;3-13H,1-2H3/q4*+1
InChIKeyCJWPXZCGQLPSNL-UHFFFAOYSA-N
XLogP20.95
TPSA273.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.49
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium?
The IUPAC name of bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium (CID 163487606) is bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium.
What is the SMILES notation for bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium?
The canonical SMILES for bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium is CCS(=O)(=O)c1cccc([S+](c2cc(C)cc(C(F)(F)F)c2)c2cccc(S(=O)(=O)CC)c2)c1.CS(=O)(=O)c1cccc([S+](c2cc(F)cc(F)c2)c2cccc(S(C)(=O)=O)c2)c1.Cc1cc([S+](c2cccc(S(=O)(=O)C(C)C)c2)c2cccc(S(=O)(=O)C(C)C)c2)cc(C(F)(F)F)c1.Cc1cc([S+](c2cccc(S(C)(=O)=O)c2)c2cccc(S(C)(=O)=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium?
The InChIKey is CJWPXZCGQLPSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3O4S3.C24H24F3O4S3.C22H20F3O4S3.C20H17F2O4S3/c1-17(2)35(30,31)24-10-6-8-21(15-24)34(23-13-19(5)12-20(14-23)26(27,28)29)22-9-7-11-25(16-22)36(32,33)18(3)4;1-4-33(28,29)22-10-6-8-19(15-22)32(20-9-7-11-23(16-20)34(30,31)5-2)21-13-17(3)12-18(14-21)24(25,26)27;1-15-10-16(22(23,24)25)12-19(11-15)30(17-6-4-8-20(13-17)31(2,26)27)18-7-5-9-21(14-18)32(3,28)29;1-28(23,24)19-7-3-5-16(12-19)27(18-10-14(21)9-15(22)11-18)17-6-4-8-20(13-17)29(2,25)26/h6-18H,1-5H3;6-16H,4-5H2,1-3H3;4-14H,1-3H3;3-13H,1-2H3/q4*+1.
What are the key properties of bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium?
bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium has a molecular weight of 2044.49 g/mol, XLogP of 20.95, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(3,5-difluorophenyl)-bis(3-methylsulfonylphenyl)sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis(3-propan-2-ylsulfonylphenyl)sulfanium is sourced from PubChem (CID 163487606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).